[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone

C15H17ClN2OS — CID 81307700

IUPAC[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone
SMILESCC1CSCCN1C(=O)c1ccc(C#CCN)c(Cl)c1
InChIInChI=1S/C15H17ClN2OS/c1-11-10-20-8-7-18(11)15(19)13-5-4-12(3-2-6-17)14(16)9-13/h4-5,9,11H,6-8,10,17H2,1H3
InChIKeySAPVTJQLRZEARO-UHFFFAOYSA-N
MW308.83 g/mol
LogP2.23
Rot. Bonds1

About [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone

[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone (PubChem CID 81307700) has the molecular formula C15H17ClN2OS and a molecular weight of 308.83 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone
PubChem CID81307700
Molecular FormulaC15H17ClN2OS
Molecular Weight308.83 g/mol
Exact Mass308.08
IUPAC Name[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone
SMILESCC1CSCCN1C(=O)c1ccc(C#CCN)c(Cl)c1
InChIInChI=1S/C15H17ClN2OS/c1-11-10-20-8-7-18(11)15(19)13-5-4-12(3-2-6-17)14(16)9-13/h4-5,9,11H,6-8,10,17H2,1H3
InChIKeySAPVTJQLRZEARO-UHFFFAOYSA-N
XLogP2.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone
CID 81294944
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone
CID 79684118
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone
CID 81295346
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone
CID 81294355
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964026
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]methanone
CID 115561147
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 81295681
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone
CID 81460594
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414997
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2,5-dimethylpiperidin-1-yl)methanone
CID 81458683
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
(2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 107188928

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone (CID 81307700) is [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone is CC1CSCCN1C(=O)c1ccc(C#CCN)c(Cl)c1.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone?
The InChIKey is SAPVTJQLRZEARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS/c1-11-10-20-8-7-18(11)15(19)13-5-4-12(3-2-6-17)14(16)9-13/h4-5,9,11H,6-8,10,17H2,1H3.
What are the key properties of [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone?
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone has a molecular weight of 308.83 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 81307700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).